(Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide

C16H20FNO3S — CID 100831779

IUPAC(Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide
SMILESCS(=O)(=O)[C@@H]1CCC[C@@H](NC(=O)/C=C\c2cccc(F)c2)C1
InChIInChI=1S/C16H20FNO3S/c1-22(20,21)15-7-3-6-14(11-15)18-16(19)9-8-12-4-2-5-13(17)10-12/h2,4-5,8-10,14-15H,3,6-7,11H2,1H3,(H,18,19)/b9-8-/t14-,15-/m1/s1
InChIKeyNWBQEIWKLPHXSN-SFRZCGLPSA-N
MW325.40 g/mol
LogP2.31
Rot. Bonds4

About (Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide

(Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide (PubChem CID 100831779) has the molecular formula C16H20FNO3S and a molecular weight of 325.40 g/mol. Its IUPAC name is (Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide
PubChem CID100831779
Molecular FormulaC16H20FNO3S
Molecular Weight325.40 g/mol
Exact Mass325.11
IUPAC Name(Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide
SMILESCS(=O)(=O)[C@@H]1CCC[C@@H](NC(=O)/C=C\c2cccc(F)c2)C1
InChIInChI=1S/C16H20FNO3S/c1-22(20,21)15-7-3-6-14(11-15)18-16(19)9-8-12-4-2-5-13(17)10-12/h2,4-5,8-10,14-15H,3,6-7,11H2,1H3,(H,18,19)/b9-8-/t14-,15-/m1/s1
InChIKeyNWBQEIWKLPHXSN-SFRZCGLPSA-N
XLogP2.31
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-fluorophenyl)-N-(3-methylsulfonylcyclohexyl)prop-2-enamide
CID 75407686
3-(3-fluorophenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 74880395
(E)-3-(3-fluorophenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43389280
N-(1-acetylpiperidin-4-yl)-3-(3-fluorophenyl)prop-2-enamide
CID 71901760
(E)-3-(3-fluorophenyl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide
CID 103798358
(E)-3-(3-fluorophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide
CID 11294968
(E)-3-(3-fluorophenyl)-N-methyl-N-(2-methylsulfonylcyclohexyl)prop-2-enamide
CID 75407723
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021314
(E)-3-(3-bromophenyl)-N-cyclooctylprop-2-enamide
CID 2684563
(E)-N-cyclododecyl-3-(3-methoxyphenyl)prop-2-enamide
CID 27396979
N-cyclohexyl-4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylbenzamide
CID 55879674
(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-fluorophenyl)prop-2-enamide
CID 8590045

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide?
The IUPAC name of (Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide (CID 100831779) is (Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide is CS(=O)(=O)[C@@H]1CCC[C@@H](NC(=O)/C=C\c2cccc(F)c2)C1.
What is the InChIKey of (Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide?
The InChIKey is NWBQEIWKLPHXSN-SFRZCGLPSA-N. The full InChI is InChI=1S/C16H20FNO3S/c1-22(20,21)15-7-3-6-14(11-15)18-16(19)9-8-12-4-2-5-13(17)10-12/h2,4-5,8-10,14-15H,3,6-7,11H2,1H3,(H,18,19)/b9-8-/t14-,15-/m1/s1.
What are the key properties of (Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide?
(Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide has a molecular weight of 325.40 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide is sourced from PubChem (CID 100831779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).